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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.6660654     -170.0803526     0.4142872     0.0000000 170.0803526
cm-1   10855.9     10494.3     361.6      
eV -4616.848 1.346 -4615.502 -4628.122 1.301 -4626.821 11.273 0.045 11.318 0.000 4628.122
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).